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Favolon B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID df36493f-5a9b-4174-9fb5-b51990d7edfb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(1R,2S,5S,10R,11S,14R,15R,17R)-14-[(2S,4S,5R)-4-hydroxy-5,6-dimethyl-3-oxoheptan-2-yl]-2,15-dimethyl-9-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-yl] 2,3-dihydroxy-3-methylbutanoate
SMILES (Canonical) CC(C)C(C)C(C(=O)C(C)C1CCC2C1(CC3C4(C2C(=O)C=C5C4(CCC(C5)OC(=O)C(C(C)(C)O)O)C)O3)C)O
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@H]2[C@@]1(C[C@@H]3[C@]4([C@@H]2C(=O)C=C5[C@@]4(CC[C@@H](C5)OC(=O)C(C(C)(C)O)O)C)O3)C)C(=O)[C@H]([C@H](C)C(C)C)O
InChI InChI=1S/C33H50O8/c1-16(2)17(3)26(35)27(36)18(4)21-9-10-22-25-23(34)14-19-13-20(40-29(38)28(37)30(5,6)39)11-12-32(19,8)33(25)24(41-33)15-31(21,22)7/h14,16-18,20-22,24-26,28,35,37,39H,9-13,15H2,1-8H3/t17-,18+,20+,21-,22+,24-,25+,26+,28?,31-,32+,33-/m1/s1
InChI Key FPOCDZWCJIBSDQ-NBUVBTJNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H50O8
Molecular Weight 574.70 g/mol
Exact Mass 574.35056855 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.78
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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[(1R,2S,5S,10R,11S,14R,15R,17R)-14-[(2S,4S,5R)-4-Hydroxy-5,6-dimethyl-3-oxoheptan-2-yl]-2,15-dimethyl-9-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-5-yl] 2,3-dihydroxy-3-methylbutanoate

2D Structure

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2D Structure of Favolon B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9728 97.28%
Caco-2 - 0.7935 79.35%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7516 75.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8388 83.88%
OATP1B3 inhibitior + 0.9154 91.54%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6380 63.80%
P-glycoprotein inhibitior + 0.7112 71.12%
P-glycoprotein substrate + 0.5741 57.41%
CYP3A4 substrate + 0.7321 73.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8925 89.25%
CYP3A4 inhibition - 0.8281 82.81%
CYP2C9 inhibition - 0.6591 65.91%
CYP2C19 inhibition - 0.8121 81.21%
CYP2D6 inhibition - 0.9446 94.46%
CYP1A2 inhibition - 0.5581 55.81%
CYP2C8 inhibition + 0.6411 64.11%
CYP inhibitory promiscuity - 0.9486 94.86%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5854 58.54%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9280 92.80%
Skin irritation - 0.5322 53.22%
Skin corrosion - 0.9209 92.09%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.6514 65.14%
skin sensitisation - 0.7639 76.39%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6321 63.21%
Acute Oral Toxicity (c) IV 0.3829 38.29%
Estrogen receptor binding + 0.7523 75.23%
Androgen receptor binding + 0.7916 79.16%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7527 75.27%
Aromatase binding + 0.7070 70.70%
PPAR gamma + 0.6553 65.53%
Honey bee toxicity - 0.7149 71.49%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9956 99.56%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.31% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.63% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 94.61% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.45% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.60% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.42% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.25% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.55% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.46% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.79% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.63% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.21% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.85% 95.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.89% 94.78%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.41% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.88% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.54% 94.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.02% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.54% 91.07%
CHEMBL299 P17252 Protein kinase C alpha 83.74% 98.03%
CHEMBL5028 O14672 ADAM10 82.68% 97.50%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.17% 94.97%
CHEMBL238 Q01959 Dopamine transporter 81.54% 95.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.37% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.09% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.83% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 11365178
LOTUS LTS0271423
wikiData Q77281254